Home  |   About  |   Theory  |   Tutorials  |   FAQ  |   Bahar Lab  |   Statistics


Network of interactions between drugs (red spheres) and targets (blue spheres) is displayed above.
The red lines are used for the predicted interactions and the thickness of edges indicate the confidence score of predictions.

Data source: DrugBank-all; Query type: chemical; # of requested predictions: 20; Secondary interactions: no
Input drug 1: DB08019
No. Group Type Drug ID Drug Name SMILES
⇨ TargetHunter
1 Experimental SmallMoleculeDrug DB08019 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine Thumb

No. Gene UniProt ID Protein Name Pathway PDB
1 NOS1 P29475 Nitric oxide synthase, brain hsa00220; hsa00330; hsa01100; hsa04020; hsa04145; hsa04371; hsa04713; hsa04730; hsa04926; hsa04970; hsa05010; hsa05014 4D1N; 4UCH; 4UH5; 4UH6; 4V3U; 5ADF; 5ADG; 5ADI
2 NOS3 P29474 Nitric oxide synthase, endothelial hsa00220; hsa00330; hsa01100; hsa04020; hsa04022; hsa04066; hsa04071; hsa04151; hsa04370; hsa04371; hsa04611; hsa04915; hsa04921; hsa04926; hsa04931; hsa04933; hsa05418 1M9J; 1M9K; 1M9M; 1M9Q; 1M9R; 1NIW; 2LL7; 2MG5; 3EAH; 3NOS; 4D1O; 4D1P

No. Gene UniProt ID Protein Name Pathway PDB Confidence score
1 NOS2 P35228 Nitric oxide synthase, inducible hsa00220; hsa00330; hsa01100; hsa04020; hsa04066; hsa04146; hsa04371; hsa04926; hsa05132; hsa05133; hsa05140; hsa05142; hsa05145; hsa05146; hsa05152; hsa05200; hsa05222 1NSI; 2LL6; 2NSI; 3E7G; 3EJ8; 3HR4; 4CX7; 4NOS 39.3%
2 TH P07101 Tyrosine 3-monooxygenase hsa00350; hsa00790; hsa01100; hsa04728; hsa04917; hsa05012; hsa05030; hsa05031; hsa05034 2XSN; 4J6S 18.3%
3 AHR P35869 Aryl hydrocarbon receptor hsa04659; hsa04934 NA 18.0%
4 PIK3CG P48736 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform hsa00562; hsa04022; hsa04062; hsa04072; hsa04151; hsa04261; hsa04371; hsa04611; hsa04725; hsa04921; hsa05145; hsa05167 16.9%
5 CHRM1 P11229 Muscarinic acetylcholine receptor M1 hsa04020; hsa04024; hsa04080; hsa04151; hsa04725; hsa04810 NA 16.6%
6 PDE4A P27815 cAMP-specific 3',5'-cyclic phosphodiesterase 4A hsa00230; hsa04024; hsa04928; hsa05032 2QYK; 3I8V; 3TVX 14.8%
7 BCHE P06276 Cholinesterase NA 14.7%
8 TPH1 P17752 Tryptophan 5-hydroxylase 1 hsa00380; hsa00790; hsa01100; hsa04726 1IN9; 1MLW; 3HF6; 3HF8; 3HFB 14.6%
9 PKIA P61925 cAMP-dependent protein kinase inhibitor alpha hsa05034 14.3%
10 MMP3 P08254 Stromelysin-1 hsa04657; hsa04668; hsa05202; hsa05215; hsa05323 14.0%
11 CHRNA4 P43681 Neuronal acetylcholine receptor subunit alpha-4 hsa04080; hsa04725; hsa05033 2GVT; 2LLY 13.9%
12 GRIK2 Q13002 Glutamate receptor ionotropic, kainate 2 hsa04080; hsa04724 3QXM 13.9%
13 ANXA5 P08758 Annexin A5 NA 1ANW; 1ANX; 1AVH; 1AVR; 1HAK; 1HVD; 1HVE; 1HVF; 1HVG; 1SAV; 2XO2; 2XO3 13.4%
14 HTR1D P28221 5-hydroxytryptamine receptor 1D hsa04024; hsa04080; hsa04726; hsa04742 NA 13.3%
15 ACACB O00763 Acetyl-CoA carboxylase 2 hsa00061; hsa00620; hsa00640; hsa01100; hsa04152; hsa04910; hsa04920; hsa04922; hsa04931 2DN8; 2HJW; 2KCC; 3FF6; 3GID; 3GLK; 3JRW; 3JRX; 3TDC; 4HQ6 12.9%
16 FGF2 P09038 Fibroblast growth factor 2 hsa01521; hsa04010; hsa04014; hsa04015; hsa04151; hsa04550; hsa04810; hsa05167; hsa05200; hsa05205; hsa05218; hsa05224; hsa05226 12.5%
17 POR P16435 NADPH--cytochrome P450 reductase NA 1B1C; 3FJO; 3QE2; 3QFC; 3QFR; 3QFS; 3QFT 12.2%
18 GRIA2 P42262 Glutamate receptor 2 hsa04024; hsa04080; hsa04713; hsa04720; hsa04723; hsa04724; hsa04728; hsa04730; hsa05014; hsa05030; hsa05031; hsa05033 2WJW; 2WJX; 2XHD; 3R7X; 3RN8; 3RNN; 3UA8 11.9%
19 HS3ST3A1 Q9Y663 Heparan sulfate glucosamine 3-O-sulfotransferase 3A1 hsa00534 1T8T; 1T8U 11.8%
20 HRH1 P35367 Histamine H1 receptor hsa04020; hsa04080; hsa04750 3RZE 11.7%


Reference:  Hongchun Li, Fen Pei, D. Lansing Taylor and Ivet Bahar. (2020) QuartataWeb: Integrated Chemical–Protein-Pathway Mapping for Polypharmacology and Chemogenomics. Bioinformatics 36(12), 3935–3937.


The QuartataWeb server is maintained by the Bahar Lab at the Department of Computational & Systems Biology at the University of Pittsburgh, School of Medicine, and sponsored by the NIH awards P41 GM103712 and P01 DK096990; and by the Li Lab at Research Center for Computer-Aided Drug Discovery at Shenzhen Institutes of Advanced Technology, CAS.

For questions and comments please contact Hongchun Li.